Materials Data on Mo3Br6O by Materials Project
Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.